dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate

C12H20O6 — CID 54309781

IUPACdimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1(C)CC(O)C(C)(C(=O)OC)CC1O
InChIInChI=1S/C12H20O6/c1-11(9(15)17-3)5-8(14)12(2,6-7(11)13)10(16)18-4/h7-8,13-14H,5-6H2,1-4H3
InChIKeySKBNFMJDBWHYBO-UHFFFAOYSA-N
MW260.29 g/mol
LogP-0.14
Rot. Bonds2

About dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate

dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate (PubChem CID 54309781) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate
PubChem CID54309781
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namedimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1(C)CC(O)C(C)(C(=O)OC)CC1O
InChIInChI=1S/C12H20O6/c1-11(9(15)17-3)5-8(14)12(2,6-7(11)13)10(16)18-4/h7-8,13-14H,5-6H2,1-4H3
InChIKeySKBNFMJDBWHYBO-UHFFFAOYSA-N
XLogP-0.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate (CID 54309781) is dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate is COC(=O)C1(C)CC(O)C(C)(C(=O)OC)CC1O.
What is the InChIKey of dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate?
The InChIKey is SKBNFMJDBWHYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-11(9(15)17-3)5-8(14)12(2,6-7(11)13)10(16)18-4/h7-8,13-14H,5-6H2,1-4H3.
What are the key properties of dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate?
dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate has a molecular weight of 260.29 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 54309781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).